ACCESSION: MSBNK-Fiocruz-FIO00849
RECORD_TITLE: 6-Acetoxy-piliformic-acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA55_6-Acetoxy-pi_pos_50eV.txt

CH$NAME: 6-Acetoxy-piliformic-acid
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C₁₃H₂₀O₆
CH$EXACT_MASS: 272.12599
CH$SMILES: CC(=O)OCCCCCC=C(C(O)=O)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h7,9H,3-6,8H2,1-2H3,(H,15,16)(H,17,18)/b11-7+/t9-/m0/s1
CH$LINK: INCHIKEY RYZDBQOHINYASH-FKVCUQLRSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-00ec-4900000000-809fd071db053fb03c8f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  93.069900 1851.000000 852
  121.100900 2171.000000 999
  131.085600 1695.000000 780
//